[ FreeCourseWeb ] Molecular Simulations - Fundamentals and Practice

[ FreeCourseWeb.com ] Molecular Simulations: Fundamentals and Practice

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English | 2020 | ASIN: B088JY1FFG | 335 pages | PDF | 8.29 MB

Provides hands-on knowledge enabling students of and researchers in chemistry, biology, and engineering to perform molecular simula
This book introduces the fundamentals of molecular simulations for a broad, practice-oriented audience and presents a thorough overview of the underlying concepts. It covers classical mechanics for many-molecule systems as well as force-field models in classical molecular dynamics; introduces probability concepts and statistical mechanics; and analyzes numerous simulation methods, techniques, and applications.

Molecular Simulations: Fundamentals and Practice starts by covering Newton's equations, which form the basis of classical mechanics, then continues on to force-field methods for modelling potential energy surfaces. It gives an account of probability concepts before subsequently introducing readers to statistical and quantum mechanics. In addition to Monte-Carlo methods, which are based on random sampling, the core of the book covers molecular dynamics simulations in detail and shows how to derive critical physical parameters. It finishes by presenting advanced techniques, and gives invaluable advice on how to set up simulations for a diverse range of applications.

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